(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C25H26N2O7 — CID 98325422

About (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98325422) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98325422
• Molecular Formula: C25H26N2O7
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.17
• IUPAC Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H26N2O7/c28-18-3-1-2-16(14-18)22-21(23(29)17-4-5-19-20(15-17)34-13-12-33-19)24(30)25(31)27(22)7-6-26-8-10-32-11-9-26/h1-5,14-15,22,28-29H,6-13H2/b23-21+/t22-/m1/s1
• InChIKey: PXFICWDYVTYNPI-HOGKFDNTSA-N
• XLogP: 1.92
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98325422) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is PXFICWDYVTYNPI-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H26N2O7/c28-18-3-1-2-16(14-18)22-21(23(29)17-4-5-19-20(15-17)34-13-12-33-19)24(30)25(31)27(22)7-6-26-8-10-32-11-9-26/h1-5,14-15,22,28-29H,6-13H2/b23-21+/t22-/m1/s1.

What are the key properties of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 466.49 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98325422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).